2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(1-ethynylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione

C29H30N6O5 — CID 155469664

About 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(1-ethynylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(1-ethynylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione (PubChem CID 155469664) has the molecular formula C29H30N6O5 and a molecular weight of 542.60 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(1-ethynylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(1-ethynylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
• PubChem CID: 155469664
• Molecular Formula: C29H30N6O5
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.23
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(1-ethynylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
• SMILES: C#CC1(C(=O)N2CCC(n3cc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cn3)CC2)CCC1
• InChI: InChI=1S/C29H30N6O5/c1-2-29(11-4-12-29)28(40)33-13-9-19(10-14-33)34-17-18(16-31-34)15-30-21-6-3-5-20-24(21)27(39)35(26(20)38)22-7-8-23(36)32-25(22)37/h1,3,5-6,16-17,19,22,30H,4,7-15H2,(H,32,36,37)
• InChIKey: HJOSROMAPCJKTF-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 133.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(1-ethynylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(1-ethynylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione (CID 155469664) is 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(1-ethynylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(1-ethynylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(1-ethynylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione is C#CC1(C(=O)N2CCC(n3cc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cn3)CC2)CCC1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(1-ethynylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?

The InChIKey is HJOSROMAPCJKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O5/c1-2-29(11-4-12-29)28(40)33-13-9-19(10-14-33)34-17-18(16-31-34)15-30-21-6-3-5-20-24(21)27(39)35(26(20)38)22-7-8-23(36)32-25(22)37/h1,3,5-6,16-17,19,22,30H,4,7-15H2,(H,32,36,37).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(1-ethynylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(1-ethynylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione has a molecular weight of 542.60 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(1-ethynylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione is sourced from PubChem (CID 155469664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).